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279. MINDO/3: Modified Intermediate Neglect of
Differential Overlap
by M.J.S. Dewar, H. Metiu, P. J. Student, A. Brown, R.
C. Bingham, D. H. Lo, C. A. Ramsden, H. Kollmar, P.
Weiner, and P. K. Bischof, Department of Chemistry,
University of Texas, Austin, Texas 78712
MINDO/3 represents the endpoint in a series of
developments spanning many years, with MINDO/1 and
MINDO/2 as its direct predecessors. The purpose of
these efforts has been to develop a calculational tool
of sufficient accuracy and reliability to permit
chemists calculational access to important information
which is experimentally inaccessible.
This system automatically calculates the geometry and
energy of a molecule by minimizing the energy with
respect to all geometrical parameters. Heat of
atomization is found by subtracting the energies of the
component atoms. Heat of atomization is then converted
to heat of formation using experimental values for
heats of formation of gaseous atoms.
This system has options for open-shell calculations
(radical and triplets) by the "half-electron" method
and for inclusion of CI with the lowest doubly excited
configuration (for biradical-like species) together
with the DFP geometry program.
In the DFP geometry program, minimization of a real
valued function of an N-component real vector is
accomplished by the Davidon-Fletcher-Powell algorithm.
This system is parameterized to handle the following
atoms: H, B, C, N, O, F, Si, P, S, and Cl.
Pertinent recent references: R. C. Bingham, M.J.S.
Dewar and D. H. Lo, J. Am. Chem. Soc., 97, 1285 (1975);
Also see: J. Am. Chem. Soc., 97, 1294 (1975); J. Am.
Chem. Soc., 97, 1302 (1975); and J. Am. Chem. Soc., 97,
1307 (1975).
FORTRAN IV (CDC 6600)
Lines of Code: 4645
Recommended Citation: M.J.S. Dewar et al., QCPE 11,
279 (1975).
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